A nonequilibrium rate formula for collective motions of complex molecular systems

Tomohiro Yanao, Wang Sang Koon, Jerrold E. Marsden

    研究成果: Conference contribution

    1 引用 (Scopus)

    抄録

    We propose a compact reaction rate formula that accounts for a non-equilibrium distribution of residence times of complex molecules, based on a detailed study of the coarse-grained phase space of a reaction coordinate. We take the structural transition dynamics of a six-atom Morse cluster between two isomers as a prototype of multi-dimensional molecular reactions. Residence time distribution of one of the isomers shows an exponential decay, while that of the other isomer deviates largely from the exponential form and has multiple peaks. Our rate formula explains such equilibrium and non-equilibrium distributions of residence times in terms of the rates of diffusions of energy and the phase of the oscillations of the reaction coordinate. Rapid diffusions of energy and the phase generally give rise to the exponential decay of residence time distribution, while slow diffusions give rise to a non-exponential decay with multiple peaks. We finally make a conjecture about a general relationship between the rates of the diffusions and the symmetry of molecular mass distributions.

    元の言語English
    ホスト出版物のタイトルAIP Conference Proceedings
    ページ1597-1600
    ページ数4
    1281
    DOI
    出版物ステータスPublished - 2010
    イベントInternational Conference on Numerical Analysis and Applied Mathematics 2010, ICNAAM-2010 - Rhodes, Greece
    継続期間: 2010 9 192010 9 25

    Other

    OtherInternational Conference on Numerical Analysis and Applied Mathematics 2010, ICNAAM-2010
    Greece
    Rhodes
    期間10/9/1910/9/25

    Fingerprint

    isomers
    decay
    mass distribution
    reaction kinetics
    prototypes
    oscillations
    energy
    symmetry
    atoms
    molecules

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    これを引用

    Yanao, T., Koon, W. S., & Marsden, J. E. (2010). A nonequilibrium rate formula for collective motions of complex molecular systems. : AIP Conference Proceedings (巻 1281, pp. 1597-1600) https://doi.org/10.1063/1.3498120

    A nonequilibrium rate formula for collective motions of complex molecular systems. / Yanao, Tomohiro; Koon, Wang Sang; Marsden, Jerrold E.

    AIP Conference Proceedings. 巻 1281 2010. p. 1597-1600.

    研究成果: Conference contribution

    Yanao, T, Koon, WS & Marsden, JE 2010, A nonequilibrium rate formula for collective motions of complex molecular systems. : AIP Conference Proceedings. 巻. 1281, pp. 1597-1600, International Conference on Numerical Analysis and Applied Mathematics 2010, ICNAAM-2010, Rhodes, Greece, 10/9/19. https://doi.org/10.1063/1.3498120
    Yanao T, Koon WS, Marsden JE. A nonequilibrium rate formula for collective motions of complex molecular systems. : AIP Conference Proceedings. 巻 1281. 2010. p. 1597-1600 https://doi.org/10.1063/1.3498120
    Yanao, Tomohiro ; Koon, Wang Sang ; Marsden, Jerrold E. / A nonequilibrium rate formula for collective motions of complex molecular systems. AIP Conference Proceedings. 巻 1281 2010. pp. 1597-1600
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